ChemSpider 2D Image | N-(2-Methoxyphenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-5-phenyl-3-thiophenecarboxamide | C26H21N3O5S

N-(2-Methoxyphenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-5-phenyl-3-thiophenecarboxamide

  • Molecular FormulaC26H21N3O5S
  • Average mass487.527 Da
  • Monoisotopic mass487.120178 Da
  • ChemSpider ID2379256

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Thiophenecarboxamide, N-(2-methoxyphenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-5-phenyl- [ACD/Index Name]
N-(2-Methoxyphenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-5-phenyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-5-phenyl-3-thiophenecarboxamide [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-4-méthyl-2-[(4-nitrobenzoyl)amino]-5-phényl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxamide
4-Methyl-2-(4-nitro-benzoylamino)-5-phenyl-thiophene-3-carboxylic acid (2-methoxy-phenyl)-amide
N-(2-METHOXYPHENYL)-4-METHYL-2-(4-NITROBENZAMIDO)-5-PHENYLTHIOPHENE-3-CARBOXAMIDE
N-(2-methoxyphenyl)-4-methyl-2-{[(4-nitrophenyl)carbonyl]amino}-5-phenylthiophene-3-carboxamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01109365 [DBID]
EU-0039916 [DBID]
ZINC04195850 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 574.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.0±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6526.02
ACD/KOC (pH 5.5): 18711.42
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6524.23
ACD/KOC (pH 7.4): 18706.28
Polar Surface Area: 141 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 354.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-019  (Modified Grain method)
    Subcooled liquid VP: 2.88E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01338
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2404e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.999E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -15.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9454
   Biowin2 (Non-Linear Model)     :   0.9730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3287
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8095
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.84E-013 Pa (2.88E-015 mm Hg)
  Log Koa (Koawin est  ): 20.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+006 
       Octanol/air (Koa) model:  1.88E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5704 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.41E+005
      Log Koc:  5.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.284 (BCF = 1921)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.739E+014  hours   (1.141E+013 days)
    Half-Life from Model Lake : 2.988E+015  hours   (1.245E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00402         1.92         1000       
   Water     2.95            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  20.7            3.89e+004    0          
     Persistence Time: 8.46e+003 hr

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